CID 71587088

Sucrose tripalmitate

Structural Information

Molecular Formula
C60H112O14
SMILES
CCCCCCCCCCCCCCCC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@]2([C@H]([C@@H]([C@H](O2)COC(=O)CCCCCCCCCCCCCCC)O)O)COC(=O)CCCCCCCCCCCCCCC)O)O)O
InChI
InChI=1S/C60H112O14/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-51(61)69-46-49-54(64)56(66)57(67)59(72-49)74-60(48-71-53(63)45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)58(68)55(65)50(73-60)47-70-52(62)44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h49-50,54-59,64-68H,4-48H2,1-3H3/t49-,50-,54-,55-,56+,57-,58+,59-,60+/m1/s1
InChIKey
YAPPOWNJRFZKGC-UWVXNQQFSA-N
Compound name
[(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-2,5-bis(hexadecanoyloxymethyl)-3,4-dihydroxyoxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl hexadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

1056.8052 Da
Monoisotopic Mass

18.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1057.8125 344.5
[M+Na]+ 1079.7944 344.3
[M-H]- 1055.7979 335.3
[M+NH4]+ 1074.8390 348.8
[M+K]+ 1095.7684 351.3
[M+H-H2O]+ 1039.8025 345.2
[M+HCOO]- 1101.8034 348.7
[M+CH3COO]- 1115.8191 333.7
[M+Na-2H]- 1077.7799 316.1
[M]+ 1056.8047 347.5
[M]- 1056.8057 347.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe